5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile

C10H12ClF2N3 — CID 63787755

IUPAC5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile
SMILESCCC(CC)n1nc(C(F)F)c(C#N)c1Cl
InChIInChI=1S/C10H12ClF2N3/c1-3-6(4-2)16-9(11)7(5-14)8(15-16)10(12)13/h6,10H,3-4H2,1-2H3
InChIKeyUJRSDQCMFVZNRU-UHFFFAOYSA-N
MW247.68 g/mol
LogP3.71
Rot. Bonds4

About 5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile

5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile (PubChem CID 63787755) has the molecular formula C10H12ClF2N3 and a molecular weight of 247.68 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile
PubChem CID63787755
Molecular FormulaC10H12ClF2N3
Molecular Weight247.68 g/mol
Exact Mass247.07
IUPAC Name5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile
SMILESCCC(CC)n1nc(C(F)F)c(C#N)c1Cl
InChIInChI=1S/C10H12ClF2N3/c1-3-6(4-2)16-9(11)7(5-14)8(15-16)10(12)13/h6,10H,3-4H2,1-2H3
InChIKeyUJRSDQCMFVZNRU-UHFFFAOYSA-N
XLogP3.71
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile (CID 63787755) is 5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile is CCC(CC)n1nc(C(F)F)c(C#N)c1Cl.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile?
The InChIKey is UJRSDQCMFVZNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2N3/c1-3-6(4-2)16-9(11)7(5-14)8(15-16)10(12)13/h6,10H,3-4H2,1-2H3.
What are the key properties of 5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile?
5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile has a molecular weight of 247.68 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-pentan-3-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 63787755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).